MMsINC Database Search


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MMsINC code: MMs00447044

Type: Ionized
Formula: C₁₇H₁₈NO₆-

SMILES:

O1c2c(ccc(OCC(=O)NC(C(=O)[O-])C)c2)C(=CC1=O)CCC

InChI:

InChI=1/C17H19NO6/c1-3-4-11-7-16(20)24-14-8-12(5-6-13(11)14)23-9-15(19)18-10(2)17(21)22/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)(H,21,22)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7927 kcal/mol

Physical Properties
Molecular Weight: 332.332 g/mol	logS: -4.93829	SlogP: 0.4225	Reactive groups: 0

Topological Properties
Globularity: 0.0207075	Sterimol/B1: 2.11479	Sterimol/B2: 2.63678	Sterimol/B3: 3.39228
Sterimol/B4: 8.65217	Sterimol/L: 18.0685

Surface and Volume Properties
Accessible surface: 600.847	Positive charged surface: 348.436	Negative charged surface: 252.411	Volume: 305.375
Hydrophobic surface: 354.648	Hydrophilic surface: 246.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00447043
AURORAFEINCHEMIE-ZINC00489006